LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8664999 2.8664999 2.8664999 Created orthogonal box = (0.0000000 -31.005937 0.0000000) to (10.335312 31.005937 2.8664999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9751201 3.9751201 2.8664999 Created 78 atoms using lattice units in orthogonal box = (0.0000000 -31.005937 0.0000000) to (10.335312 31.005937 2.8664999) create_atoms CPU = 0.001 seconds 78 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9751201 3.9751201 2.8664999 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -31.005937 0.0000000) to (10.335312 31.005937 2.8664999) create_atoms CPU = 0.000 seconds 79 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 4 21 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 157 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_135034229282_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.388 | 4.388 | 4.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -563.33945 0 -563.33945 161948.83 55 0 -672.85749 0 -672.85749 8248.481 Loop time of 0.247986 on 1 procs for 55 steps with 157 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -563.339454412939 -672.857344868062 -672.857487824058 Force two-norm initial, final = 370.17705 0.37818348 Force max component initial, final = 183.89049 0.14084190 Final line search alpha, max atom move = 0.38389964 0.054069155 Iterations, force evaluations = 55 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24208 | 0.24208 | 0.24208 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035494 | 0.0035494 | 0.0035494 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002354 | | | 0.95 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2070.00 ave 2070 max 2070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10408.0 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10408 Ave neighs/atom = 66.292994 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.387 | 4.387 | 4.387 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -672.85749 0 -672.85749 8248.481 1837.1744 64 0 -672.93951 0 -672.93951 535.75186 1844.256 Loop time of 0.0274973 on 1 procs for 9 steps with 157 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -672.857487824058 -672.939310473096 -672.939509553187 Force two-norm initial, final = 23.332044 1.2327401 Force max component initial, final = 22.986891 0.72013563 Final line search alpha, max atom move = 0.0020532998 0.0014786543 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025516 | 0.025516 | 0.025516 | 0.0 | 92.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003628 | 0.0003628 | 0.0003628 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001619 | | | 5.89 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2003.00 ave 2003 max 2003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10408.0 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10408 Ave neighs/atom = 66.292994 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -672.93951 0 -672.93951 535.75186 Loop time of 3.588e-06 on 1 procs for 0 steps with 157 atoms 111.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.588e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2046.00 ave 2046 max 2046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10368.0 ave 10368 max 10368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10368 Ave neighs/atom = 66.038217 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -672.93951 -672.93951 10.333805 62.475477 2.8566128 535.75186 535.75186 519.76765 630.28676 457.20117 2.2452564 91.312312 Loop time of 3.672e-06 on 1 procs for 0 steps with 157 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.672e-06 | | |100.00 Nlocal: 157.000 ave 157 max 157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2046.00 ave 2046 max 2046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5184.00 ave 5184 max 5184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10368.0 ave 10368 max 10368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10368 Ave neighs/atom = 66.038217 Neighbor list builds = 0 Dangerous builds = 0 157 -672.939509553187 eV 2.24525642925608 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26 Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26